6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

C13H12ClNO2S — CID 43685815

IUPAC6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccsc1CNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H12ClNO2S/c1-8-2-3-18-13(8)6-15-10-5-12-11(4-9(10)14)16-7-17-12/h2-5,15H,6-7H2,1H3
InChIKeyFRHXCPCNQJUHOD-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.05
Rot. Bonds3

About 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 43685815) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID43685815
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccsc1CNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H12ClNO2S/c1-8-2-3-18-13(8)6-15-10-5-12-11(4-9(10)14)16-7-17-12/h2-5,15H,6-7H2,1H3
InChIKeyFRHXCPCNQJUHOD-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
2-[(2,5-dichloro-4-methylanilino)methyl]thiophen-3-amine
CID 113445815
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859
2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43682106
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 78997462
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 43685815) is 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is Cc1ccsc1CNc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is FRHXCPCNQJUHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-2-3-18-13(8)6-15-10-5-12-11(4-9(10)14)16-7-17-12/h2-5,15H,6-7H2,1H3.
What are the key properties of 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 281.76 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).